1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone

C21H19Br2ClN2O — CID 10529718

IUPAC1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(=C2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1
InChIInChI=1S/C21H19Br2ClN2O/c1-12(27)26-6-4-13(5-7-26)20-19-14(9-17(24)10-18(19)23)2-3-15-8-16(22)11-25-21(15)20/h8-11H,2-7H2,1H3
InChIKeyDSAVSCVBUHFUMD-UHFFFAOYSA-N
MW510.66 g/mol
LogP5.80
Rot. Bonds

About 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone

1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone (PubChem CID 10529718) has the molecular formula C21H19Br2ClN2O and a molecular weight of 510.66 g/mol. Its IUPAC name is 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone
PubChem CID10529718
Molecular FormulaC21H19Br2ClN2O
Molecular Weight510.66 g/mol
Exact Mass507.96
IUPAC Name1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(=C2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1
InChIInChI=1S/C21H19Br2ClN2O/c1-12(27)26-6-4-13(5-7-26)20-19-14(9-17(24)10-18(19)23)2-3-15-8-16(22)11-25-21(15)20/h8-11H,2-7H2,1H3
InChIKeyDSAVSCVBUHFUMD-UHFFFAOYSA-N
XLogP5.80
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone (CID 10529718) is 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone is CC(=O)N1CCC(=C2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1.
What is the InChIKey of 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone?
The InChIKey is DSAVSCVBUHFUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Br2ClN2O/c1-12(27)26-6-4-13(5-7-26)20-19-14(9-17(24)10-18(19)23)2-3-15-8-16(22)11-25-21(15)20/h8-11H,2-7H2,1H3.
What are the key properties of 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone?
1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone has a molecular weight of 510.66 g/mol, XLogP of 5.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone is sourced from PubChem (CID 10529718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).